data_4916 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4916 _Entry.Title ; RECEPTOR-BOUND CONFORMATION OF PACAP21 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-12-11 _Entry.Accession_date 2000-12-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 H. Inooka . . . 4916 2 T. Ohtaki . . . 4916 3 O. Kitahara . . . 4916 4 T. Ikegami . . . 4916 5 S. Endo . . . 4916 6 C. Kitada . . . 4916 7 K. Ogi . . . 4916 8 H. Onda . . . 4916 9 M. Fujino . . . 4916 10 M. Shirakawa . . . 4916 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4916 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 134 4916 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID . . . 2008-07-16 . update BMRB 'Updating non-standard residue' 4916 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4916 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21109798 _Citation.DOI . _Citation.PubMed_ID 11175907 _Citation.Full_citation . _Citation.Title 'Conformation of a Peptide Ligand bound to its G-protein Coupled Receptor' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 161 _Citation.Page_last 165 _Citation.Year 2001 _Citation.Details 'Receptor-bound conformation of a peptide hormone using TRNOE method' loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Inooka . . . 4916 1 2 T. Ohtaki . . . 4916 1 3 O. Kitahara . . . 4916 1 4 T. Ikegami . . . 4916 1 5 S. Endo . . . 4916 1 6 C. Kitada . . . 4916 1 7 K. Ogi . . . 4916 1 8 H. Onda . . . 4916 1 9 M. Fujino . . . 4916 1 10 M. Shirakawa . . . 4916 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'BETA COIL' 4916 1 'CONSECUTIVE BETA TURNS' 4916 1 "TYPE-II' BETA TURN" 4916 1 'TYPE-I BETA TURN' 4916 1 HELIX 4916 1 TRNOE 4916 1 GPCR 4916 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4916 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'X-PLOR, version 3.1: A system for X-ray crystallography and NMR' _Citation.Status published _Citation.Type book _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title 'X-PLOR, version 3.1: A system for X-ray crystallography and NMR' _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher 'Yale University Press' _Citation.Book_publisher_city 'New Haven' _Citation.Book_ISBN 0300054025 _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 1992 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Axel Brunger . T. . 4916 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'structure calculation' 4916 2 'structure analysis' 4916 2 software 4916 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4916 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Boelens, R., Koning, T.M.G., Van der Marel, G.A., Van Boom, J.H. & Kaptein, R. Iterative procedure for structure determination from Proton-proton NOEs using a full relaxation matrix approach. Application to a DNA octamer. J.Magn.Reson. 82, 290-308(1989)" ; _Citation.Title . _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PACAP21 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PACAP21 _Assembly.Entry_ID 4916 _Assembly.ID 1 _Assembly.Name 'PITUITARY ADENYLATE CYCLASE ACTIVATING POLYPEPTIDE WITH N-TERMINAL 21 RESIDUES WITH AN AMIDATED C-TERMINUS' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 4916 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Peptide hormone for a G-protein coupled receptor (GPCR)' 1 $PACAP21 . . . native . . . . . 4916 1 2 'G-protein coupled receptor (GPCR)' 2 $GPCR . . . native . . . . . 4916 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1GEA . . . . . . 4916 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PITUITARY ADENYLATE CYCLASE ACTIVATING POLYPEPTIDE WITH N-TERMINAL 21 RESIDUES WITH AN AMIDATED C-TERMINUS' system 4916 1 PACAP21 abbreviation 4916 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Adenylate cyclase activating (cAMP)' 4916 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PACAP21 _Entity.Sf_category entity _Entity.Sf_framecode PACAP21 _Entity.Entry_ID 4916 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Human peptide hormone' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HSDGIFTDSYSRYRKQMAVK KX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2516.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'N-terminal 21-amino-acid residues of PACAP27 with the amindated C-terminus' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11058 . PACAP21 . . . . . 90.91 21 100.00 100.00 1.23e-04 . . . . 4916 1 2 no BMRB 11059 . PACAP27 . . . . . 95.45 27 100.00 100.00 2.20e-05 . . . . 4916 1 3 no BMRB 15166 . PACAP_(6-38) . . . . . 72.73 33 100.00 100.00 3.15e-01 . . . . 4916 1 4 no PDB 1GEA . "Receptor-Bound Conformation Of Pacap21" . . . . . 90.91 21 100.00 100.00 1.23e-04 . . . . 4916 1 5 no PDB 2D2P . "The Solution Structure Of Micelle-Bound Peptide" . . . . . 95.45 39 100.00 100.00 2.32e-05 . . . . 4916 1 6 no PDB 2JOD . "Pac1-Rshort N-Terminal Ec Domain Pacap(6-38) Complex" . . . . . 72.73 33 100.00 100.00 3.15e-01 . . . . 4916 1 7 no DBJ BAA28355 . "PACAP ligand precursor [Mus musculus]" . . . . . 95.45 175 100.00 100.00 4.26e-05 . . . . 4916 1 8 no DBJ BAC21153 . "pituitary adenylate cyclase activating polypeptide, partial [Trachurus japonicus]" . . . . . 95.45 38 100.00 100.00 2.48e-05 . . . . 4916 1 9 no DBJ BAC21154 . "pituitary adenylate cyclase activating polypeptide [Acipenser schrenckii]" . . . . . 95.45 38 100.00 100.00 2.45e-05 . . . . 4916 1 10 no DBJ BAC21155 . "pituitary adenylate cyclase activating polypeptide [Dugesia japonica]" . . . . . 95.45 38 100.00 100.00 2.75e-05 . . . . 4916 1 11 no DBJ BAC21156 . "pituitary adenylate cyclase activating polypeptide [Hydra vulgaris]" . . . . . 95.45 38 100.00 100.00 2.75e-05 . . . . 4916 1 12 no EMBL CAA42962 . "PACAP precursor [Homo sapiens]" . . . . . 95.45 176 100.00 100.00 1.34e-04 . . . . 4916 1 13 no EMBL CAA51705 . "unnamed protein product [Oncorhynchus nerka]" . . . . . 95.45 173 100.00 100.00 4.37e-05 . . . . 4916 1 14 no EMBL CAA55684 . "pituitary adenylate cyclase activating polypeptide [Clarias macrocephalus]" . . . . . 95.45 195 100.00 100.00 1.14e-03 . . . . 4916 1 15 no EMBL CAA56564 . "pituitary adenylate cyclase activating polypeptide [Rattus rattus]" . . . . . 95.45 175 100.00 100.00 4.13e-05 . . . . 4916 1 16 no EMBL CAG10213 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 95.45 173 100.00 100.00 5.56e-05 . . . . 4916 1 17 no GB AAA31575 . "pituitary adenylate cyclase activating polypeptide precursor [Ovis sp.]" . . . . . 95.45 176 100.00 100.00 4.10e-05 . . . . 4916 1 18 no GB AAA41791 . "pituitary adenylate cyclase activating polypeptide precursor protein [Rattus norvegicus]" . . . . . 95.45 175 100.00 100.00 4.05e-05 . . . . 4916 1 19 no GB AAB20402 . "pituitary adenylate cyclase-activating polypeptide, PACAP [Rana ridibunda=frogs, Peptide, 38 aa]" . . . . . 95.45 38 100.00 100.00 2.32e-05 . . . . 4916 1 20 no GB AAB21469 . "pituitary adenylate cyclase activating polypeptide [Ovis aries]" . . . . . 95.45 176 100.00 100.00 4.10e-05 . . . . 4916 1 21 no GB AAB21470 . "pituitary adenylate cyclase activating polypeptide [Homo sapiens]" . . . . . 95.45 176 100.00 100.00 1.34e-04 . . . . 4916 1 22 no PRF 2107317A . "PACAP/somatoliberin-like peptide" . . . . . 95.45 195 100.00 100.00 1.14e-03 . . . . 4916 1 23 no REF NP_001001544 . "pituitary adenylate cyclase-activating polypeptide precursor [Sus scrofa]" . . . . . 95.45 176 100.00 100.00 4.56e-05 . . . . 4916 1 24 no REF NP_001009776 . "pituitary adenylate cyclase-activating polypeptide precursor [Ovis aries]" . . . . . 95.45 176 100.00 100.00 4.10e-05 . . . . 4916 1 25 no REF NP_001040020 . "pituitary adenylate cyclase-activating polypeptide precursor [Bos taurus]" . . . . . 95.45 176 100.00 100.00 4.61e-05 . . . . 4916 1 26 no REF NP_001081947 . "adenylate cyclase activating polypeptide 1 (pituitary) precursor [Xenopus laevis]" . . . . . 95.45 171 100.00 100.00 8.39e-04 . . . . 4916 1 27 no REF NP_001093203 . "pituitary adenylate cyclase-activating polypeptide preproprotein [Homo sapiens]" . . . . . 95.45 176 100.00 100.00 1.59e-04 . . . . 4916 1 28 no SP O70176 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 95.45 175 100.00 100.00 4.26e-05 . . . . 4916 1 29 no SP P0DJ95 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 95.45 56 100.00 100.00 2.19e-05 . . . . 4916 1 30 no SP P13589 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 95.45 175 100.00 100.00 4.05e-05 . . . . 4916 1 31 no SP P16613 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 95.45 176 100.00 100.00 4.10e-05 . . . . 4916 1 32 no SP P18509 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 95.45 176 100.00 100.00 1.59e-04 . . . . 4916 1 33 no TPG DAA15829 . "TPA: pituitary adenylate cyclase-activating polypeptide [Bos taurus]" . . . . . 95.45 176 100.00 100.00 4.61e-05 . . . . 4916 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Human peptide hormone' common 4916 1 'N-terminal 21 residues with an amidated C-terminanus' variant 4916 1 PACAP21 abbreviation 4916 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HIS . 4916 1 2 . SER . 4916 1 3 . ASP . 4916 1 4 . GLY . 4916 1 5 . ILE . 4916 1 6 . PHE . 4916 1 7 . THR . 4916 1 8 . ASP . 4916 1 9 . SER . 4916 1 10 . TYR . 4916 1 11 . SER . 4916 1 12 . ARG . 4916 1 13 . TYR . 4916 1 14 . ARG . 4916 1 15 . LYS . 4916 1 16 . GLN . 4916 1 17 . MET . 4916 1 18 . ALA . 4916 1 19 . VAL . 4916 1 20 . LYS . 4916 1 21 . LYS . 4916 1 22 . NH2 . 4916 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . HIS 1 1 4916 1 . SER 2 2 4916 1 . ASP 3 3 4916 1 . GLY 4 4 4916 1 . ILE 5 5 4916 1 . PHE 6 6 4916 1 . THR 7 7 4916 1 . ASP 8 8 4916 1 . SER 9 9 4916 1 . TYR 10 10 4916 1 . SER 11 11 4916 1 . ARG 12 12 4916 1 . TYR 13 13 4916 1 . ARG 14 14 4916 1 . LYS 15 15 4916 1 . GLN 16 16 4916 1 . MET 17 17 4916 1 . ALA 18 18 4916 1 . VAL 19 19 4916 1 . LYS 20 20 4916 1 . LYS 21 21 4916 1 . NH2 22 22 4916 1 stop_ save_ save_GPCR _Entity.Sf_category entity _Entity.Sf_framecode GPCR _Entity.Entry_ID 4916 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'G-protein coupled receptor (GPCR)' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NH2 _Entity.Nonpolymer_comp_label $chem_comp_NH2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'G-protein coupled receptor (GPCR)' common 4916 2 GPCR abbreviation 4916 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4916 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PACAP21 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4916 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4916 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PACAP21 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'The bound receptor molecule is prepared with the expression system of Sf9 insect cells.' . . 4916 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4916 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 11:58:19 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID N SMILES ACDLabs 10.04 4916 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 4916 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4916 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4916 NH2 [NH2] SMILES CACTVS 3.341 4916 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4916 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4916 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 4916 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4916 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4916 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4916 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4916 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 4916 NH2 2 . SING N HN2 no N 2 . 4916 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4916 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Human peptide hormone' . . . 1 $PACAP21 . . 1.7 . . mM . . . . 4916 1 2 'G-protein coupled receptor (GPCR)' . . . 2 $GPCR . . . . . mM . . . . 4916 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4916 _Sample.ID 2 _Sample.Type b_micelles _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Human peptide hormone' . . . 1 $PACAP21 . . . . . mM . . . . 4916 2 2 'G-protein coupled receptor (GPCR)' . . . 2 $GPCR . . . . . mM . . . . 4916 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4916 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 0.05 n/a 4916 1 temperature 298 0.1 K 4916 1 'ionic strength' 0.41 . M 4916 1 pressure 1 . atm 4916 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4916 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Simulated annealing' 4916 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4916 1 stop_ save_ save_IRMA _Software.Sf_category software _Software.Sf_framecode IRMA _Software.Entry_ID 4916 _Software.ID 2 _Software.Name IRMA _Software.Version 30-Jul-90 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 4916 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4916 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4916 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4916 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 800 . . . 4916 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4916 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . 1 $NMR_applied_experiment . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4916 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4916 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NMR_applied_experiment _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; TRNOESY TRNOE experiments were used to extract the receptor binding conformation of PACAP21 ; save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4916 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4916 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4916 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; Prochiral metylene proteons, HG2, HG3, HD2, HD3, HE2 and HE3 were not stereospecifically assigned. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4916 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 HIS HA H 1 4.225 . . 1 . . . . . . . . 4916 1 2 . 1 1 1 1 HIS HB2 H 1 3.240 . . 1 . . . . . . . . 4916 1 3 . 1 1 1 1 HIS HB3 H 1 3.240 . . 1 . . . . . . . . 4916 1 4 . 1 1 1 1 HIS HE1 H 1 8.130 . . 1 . . . . . . . . 4916 1 5 . 1 1 1 1 HIS HD2 H 1 7.174 . . 1 . . . . . . . . 4916 1 6 . 1 1 2 2 SER HA H 1 4.524 . . 1 . . . . . . . . 4916 1 7 . 1 1 2 2 SER HB2 H 1 3.858 . . 1 . . . . . . . . 4916 1 8 . 1 1 2 2 SER HB3 H 1 3.858 . . 1 . . . . . . . . 4916 1 9 . 1 1 3 3 ASP H H 1 8.702 . . 1 . . . . . . . . 4916 1 10 . 1 1 3 3 ASP HA H 1 4.647 . . 1 . . . . . . . . 4916 1 11 . 1 1 3 3 ASP HB2 H 1 2.663 . . 1 . . . . . . . . 4916 1 12 . 1 1 3 3 ASP HB3 H 1 2.719 . . 1 . . . . . . . . 4916 1 13 . 1 1 4 4 GLY H H 1 8.344 . . 1 . . . . . . . . 4916 1 14 . 1 1 4 4 GLY HA2 H 1 3.889 . . 1 . . . . . . . . 4916 1 15 . 1 1 4 4 GLY HA3 H 1 3.889 . . 1 . . . . . . . . 4916 1 16 . 1 1 5 5 ILE H H 1 7.862 . . 1 . . . . . . . . 4916 1 17 . 1 1 5 5 ILE HA H 1 4.074 . . 1 . . . . . . . . 4916 1 18 . 1 1 5 5 ILE HB H 1 1.734 . . 1 . . . . . . . . 4916 1 19 . 1 1 5 5 ILE HG12 H 1 1.019 . . 2 . . . . . . . . 4916 1 20 . 1 1 5 5 ILE HG13 H 1 1.220 . . 2 . . . . . . . . 4916 1 21 . 1 1 5 5 ILE HG21 H 1 0.729 . . 1 . . . . . . . . 4916 1 22 . 1 1 5 5 ILE HG22 H 1 0.729 . . 1 . . . . . . . . 4916 1 23 . 1 1 5 5 ILE HG23 H 1 0.729 . . 1 . . . . . . . . 4916 1 24 . 1 1 5 5 ILE HD11 H 1 0.760 . . 1 . . . . . . . . 4916 1 25 . 1 1 5 5 ILE HD12 H 1 0.760 . . 1 . . . . . . . . 4916 1 26 . 1 1 5 5 ILE HD13 H 1 0.760 . . 1 . . . . . . . . 4916 1 27 . 1 1 6 6 PHE H H 1 8.388 . . 1 . . . . . . . . 4916 1 28 . 1 1 6 6 PHE HA H 1 4.747 . . 1 . . . . . . . . 4916 1 29 . 1 1 6 6 PHE HB2 H 1 2.990 . . 1 . . . . . . . . 4916 1 30 . 1 1 6 6 PHE HB3 H 1 3.180 . . 1 . . . . . . . . 4916 1 31 . 1 1 6 6 PHE HD1 H 1 7.226 . . 1 . . . . . . . . 4916 1 32 . 1 1 6 6 PHE HD2 H 1 7.226 . . 1 . . . . . . . . 4916 1 33 . 1 1 6 6 PHE HE1 H 1 7.311 . . 1 . . . . . . . . 4916 1 34 . 1 1 6 6 PHE HE2 H 1 7.311 . . 1 . . . . . . . . 4916 1 35 . 1 1 6 6 PHE HZ H 1 7.273 . . 1 . . . . . . . . 4916 1 36 . 1 1 7 7 THR H H 1 8.062 . . 1 . . . . . . . . 4916 1 37 . 1 1 7 7 THR HA H 1 4.302 . . 1 . . . . . . . . 4916 1 38 . 1 1 7 7 THR HB H 1 4.220 . . 1 . . . . . . . . 4916 1 39 . 1 1 7 7 THR HG21 H 1 1.162 . . 1 . . . . . . . . 4916 1 40 . 1 1 7 7 THR HG22 H 1 1.162 . . 1 . . . . . . . . 4916 1 41 . 1 1 7 7 THR HG23 H 1 1.162 . . 1 . . . . . . . . 4916 1 42 . 1 1 8 8 ASP H H 1 8.336 . . 1 . . . . . . . . 4916 1 43 . 1 1 8 8 ASP HA H 1 4.604 . . 1 . . . . . . . . 4916 1 44 . 1 1 8 8 ASP HB2 H 1 2.724 . . 1 . . . . . . . . 4916 1 45 . 1 1 8 8 ASP HB3 H 1 2.724 . . 1 . . . . . . . . 4916 1 46 . 1 1 9 9 SER H H 1 8.326 . . 1 . . . . . . . . 4916 1 47 . 1 1 9 9 SER HA H 1 4.265 . . 1 . . . . . . . . 4916 1 48 . 1 1 9 9 SER HB2 H 1 3.816 . . 1 . . . . . . . . 4916 1 49 . 1 1 9 9 SER HB3 H 1 3.797 . . 1 . . . . . . . . 4916 1 50 . 1 1 10 10 TYR H H 1 8.213 . . 1 . . . . . . . . 4916 1 51 . 1 1 10 10 TYR HA H 1 4.494 . . 1 . . . . . . . . 4916 1 52 . 1 1 10 10 TYR HB2 H 1 3.045 . . 1 . . . . . . . . 4916 1 53 . 1 1 10 10 TYR HB3 H 1 3.102 . . 1 . . . . . . . . 4916 1 54 . 1 1 10 10 TYR HD1 H 1 7.110 . . 1 . . . . . . . . 4916 1 55 . 1 1 10 10 TYR HD2 H 1 7.110 . . 1 . . . . . . . . 4916 1 56 . 1 1 10 10 TYR HE1 H 1 6.800 . . 1 . . . . . . . . 4916 1 57 . 1 1 10 10 TYR HE2 H 1 6.800 . . 1 . . . . . . . . 4916 1 58 . 1 1 11 11 SER H H 1 8.145 . . 1 . . . . . . . . 4916 1 59 . 1 1 11 11 SER HA H 1 4.239 . . 1 . . . . . . . . 4916 1 60 . 1 1 11 11 SER HB2 H 1 3.910 . . 1 . . . . . . . . 4916 1 61 . 1 1 11 11 SER HB3 H 1 3.832 . . 1 . . . . . . . . 4916 1 62 . 1 1 12 12 ARG H H 1 8.095 . . 1 . . . . . . . . 4916 1 63 . 1 1 12 12 ARG HA H 1 4.085 . . 1 . . . . . . . . 4916 1 64 . 1 1 12 12 ARG HB2 H 1 1.665 . . 1 . . . . . . . . 4916 1 65 . 1 1 12 12 ARG HB3 H 1 1.665 . . 1 . . . . . . . . 4916 1 66 . 1 1 12 12 ARG HG2 H 1 1.386 . . 1 . . . . . . . . 4916 1 67 . 1 1 12 12 ARG HG3 H 1 1.386 . . 1 . . . . . . . . 4916 1 68 . 1 1 12 12 ARG HD2 H 1 3.081 . . 1 . . . . . . . . 4916 1 69 . 1 1 12 12 ARG HD3 H 1 3.081 . . 1 . . . . . . . . 4916 1 70 . 1 1 13 13 TYR H H 1 7.949 . . 1 . . . . . . . . 4916 1 71 . 1 1 13 13 TYR HA H 1 4.503 . . 1 . . . . . . . . 4916 1 72 . 1 1 13 13 TYR HB2 H 1 2.924 . . 1 . . . . . . . . 4916 1 73 . 1 1 13 13 TYR HB3 H 1 3.093 . . 1 . . . . . . . . 4916 1 74 . 1 1 13 13 TYR HD1 H 1 7.083 . . 1 . . . . . . . . 4916 1 75 . 1 1 13 13 TYR HD2 H 1 7.083 . . 1 . . . . . . . . 4916 1 76 . 1 1 13 13 TYR HE1 H 1 6.815 . . 1 . . . . . . . . 4916 1 77 . 1 1 13 13 TYR HE2 H 1 6.815 . . 1 . . . . . . . . 4916 1 78 . 1 1 14 14 ARG H H 1 7.958 . . 1 . . . . . . . . 4916 1 79 . 1 1 14 14 ARG HA H 1 4.130 . . 1 . . . . . . . . 4916 1 80 . 1 1 14 14 ARG HB2 H 1 1.782 . . 1 . . . . . . . . 4916 1 81 . 1 1 14 14 ARG HB3 H 1 1.712 . . 1 . . . . . . . . 4916 1 82 . 1 1 14 14 ARG HG2 H 1 1.520 . . 2 . . . . . . . . 4916 1 83 . 1 1 14 14 ARG HG3 H 1 1.572 . . 2 . . . . . . . . 4916 1 84 . 1 1 14 14 ARG HD2 H 1 3.122 . . 1 . . . . . . . . 4916 1 85 . 1 1 14 14 ARG HD3 H 1 3.122 . . 1 . . . . . . . . 4916 1 86 . 1 1 15 15 LYS H H 1 8.142 . . 1 . . . . . . . . 4916 1 87 . 1 1 15 15 LYS HA H 1 4.188 . . 1 . . . . . . . . 4916 1 88 . 1 1 15 15 LYS HB2 H 1 1.825 . . 1 . . . . . . . . 4916 1 89 . 1 1 15 15 LYS HB3 H 1 1.773 . . 1 . . . . . . . . 4916 1 90 . 1 1 15 15 LYS HG2 H 1 1.469 . . 2 . . . . . . . . 4916 1 91 . 1 1 15 15 LYS HG3 H 1 1.391 . . 2 . . . . . . . . 4916 1 92 . 1 1 15 15 LYS HD2 H 1 1.678 . . 1 . . . . . . . . 4916 1 93 . 1 1 15 15 LYS HD3 H 1 1.678 . . 1 . . . . . . . . 4916 1 94 . 1 1 15 15 LYS HE2 H 1 2.982 . . 1 . . . . . . . . 4916 1 95 . 1 1 15 15 LYS HE3 H 1 2.982 . . 1 . . . . . . . . 4916 1 96 . 1 1 16 16 GLN H H 1 8.278 . . 1 . . . . . . . . 4916 1 97 . 1 1 16 16 GLN HA H 1 4.257 . . 1 . . . . . . . . 4916 1 98 . 1 1 16 16 GLN HB2 H 1 2.072 . . 1 . . . . . . . . 4916 1 99 . 1 1 16 16 GLN HB3 H 1 2.016 . . 1 . . . . . . . . 4916 1 100 . 1 1 16 16 GLN HG2 H 1 2.372 . . 1 . . . . . . . . 4916 1 101 . 1 1 16 16 GLN HG3 H 1 2.372 . . 1 . . . . . . . . 4916 1 102 . 1 1 16 16 GLN HE21 H 1 7.512 . . 1 . . . . . . . . 4916 1 103 . 1 1 16 16 GLN HE22 H 1 6.869 . . 1 . . . . . . . . 4916 1 104 . 1 1 17 17 MET H H 1 8.252 . . 1 . . . . . . . . 4916 1 105 . 1 1 17 17 MET HA H 1 4.408 . . 1 . . . . . . . . 4916 1 106 . 1 1 17 17 MET HB2 H 1 1.960 . . 1 . . . . . . . . 4916 1 107 . 1 1 17 17 MET HB3 H 1 2.040 . . 1 . . . . . . . . 4916 1 108 . 1 1 17 17 MET HG2 H 1 2.536 . . 2 . . . . . . . . 4916 1 109 . 1 1 17 17 MET HG3 H 1 2.460 . . 2 . . . . . . . . 4916 1 110 . 1 1 17 17 MET HE1 H 1 2.059 . . 1 . . . . . . . . 4916 1 111 . 1 1 17 17 MET HE2 H 1 2.059 . . 1 . . . . . . . . 4916 1 112 . 1 1 17 17 MET HE3 H 1 2.059 . . 1 . . . . . . . . 4916 1 113 . 1 1 18 18 ALA H H 1 8.173 . . 1 . . . . . . . . 4916 1 114 . 1 1 18 18 ALA HA H 1 4.319 . . 1 . . . . . . . . 4916 1 115 . 1 1 18 18 ALA HB1 H 1 1.383 . . 1 . . . . . . . . 4916 1 116 . 1 1 18 18 ALA HB2 H 1 1.383 . . 1 . . . . . . . . 4916 1 117 . 1 1 18 18 ALA HB3 H 1 1.383 . . 1 . . . . . . . . 4916 1 118 . 1 1 19 19 VAL H H 1 8.030 . . 1 . . . . . . . . 4916 1 119 . 1 1 19 19 VAL HA H 1 4.045 . . 1 . . . . . . . . 4916 1 120 . 1 1 19 19 VAL HB H 1 2.048 . . 1 . . . . . . . . 4916 1 121 . 1 1 19 19 VAL HG11 H 1 0.924 . . 2 . . . . . . . . 4916 1 122 . 1 1 19 19 VAL HG12 H 1 0.924 . . 2 . . . . . . . . 4916 1 123 . 1 1 19 19 VAL HG13 H 1 0.924 . . 2 . . . . . . . . 4916 1 124 . 1 1 19 19 VAL HG21 H 1 0.951 . . 2 . . . . . . . . 4916 1 125 . 1 1 19 19 VAL HG22 H 1 0.951 . . 2 . . . . . . . . 4916 1 126 . 1 1 19 19 VAL HG23 H 1 0.951 . . 2 . . . . . . . . 4916 1 127 . 1 1 20 20 LYS H H 1 8.341 . . 1 . . . . . . . . 4916 1 128 . 1 1 20 20 LYS HA H 1 4.309 . . 1 . . . . . . . . 4916 1 129 . 1 1 20 20 LYS HB2 H 1 1.756 . . 1 . . . . . . . . 4916 1 130 . 1 1 20 20 LYS HB3 H 1 1.815 . . 1 . . . . . . . . 4916 1 131 . 1 1 20 20 LYS HG2 H 1 1.452 . . 2 . . . . . . . . 4916 1 132 . 1 1 20 20 LYS HG3 H 1 1.386 . . 2 . . . . . . . . 4916 1 133 . 1 1 20 20 LYS HD2 H 1 1.674 . . 1 . . . . . . . . 4916 1 134 . 1 1 20 20 LYS HD3 H 1 1.674 . . 1 . . . . . . . . 4916 1 135 . 1 1 20 20 LYS HE2 H 1 2.990 . . 1 . . . . . . . . 4916 1 136 . 1 1 20 20 LYS HE3 H 1 2.990 . . 1 . . . . . . . . 4916 1 137 . 1 1 21 21 LYS H H 1 8.359 . . 1 . . . . . . . . 4916 1 138 . 1 1 21 21 LYS HA H 1 4.261 . . 1 . . . . . . . . 4916 1 139 . 1 1 21 21 LYS HB2 H 1 1.820 . . 1 . . . . . . . . 4916 1 140 . 1 1 21 21 LYS HB3 H 1 1.760 . . 1 . . . . . . . . 4916 1 141 . 1 1 21 21 LYS HG2 H 1 1.464 . . 1 . . . . . . . . 4916 1 142 . 1 1 21 21 LYS HG3 H 1 1.412 . . 1 . . . . . . . . 4916 1 143 . 1 1 21 21 LYS HD2 H 1 1.680 . . 1 . . . . . . . . 4916 1 144 . 1 1 21 21 LYS HD3 H 1 1.680 . . 1 . . . . . . . . 4916 1 145 . 1 1 21 21 LYS HE2 H 1 2.990 . . 1 . . . . . . . . 4916 1 146 . 1 1 21 21 LYS HE3 H 1 2.990 . . 1 . . . . . . . . 4916 1 147 . 1 1 22 22 NH2 HN1 H 1 7.630 . . 2 . . . . . . . . 4916 1 148 . 1 1 22 22 NH2 HN2 H 1 7.124 . . 2 . . . . . . . . 4916 1 stop_ save_